C86H134N4O53 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K0CB
FormulaC86H134N4O53
IUPAC InChI Key
BSNDSYQAFMCWFY-WPCKMJAXSA-N
IUPAC InChI
InChI=1S/C86H134N4O53/c1-3-5-7-9-11-19-25-89(28-36(93)87-31-21-15-13-16-22-31)70(111)62-54(38(95)34(92)30-127-62)129-81-48(105)42(99)58(66(138-81)75(119)120)133-85-52(109)45(102)61(69(142-85)78(125)126)136-86-53(110)46(103)60(68(143-86)77(123)124)135-84-51(108)44(101)57(65(141-84)74(117)118)132-80-47(104)40(97)55(63(137-80)71(112)90(26-20-12-10-8-6-4-2)29-37(94)88-32-23-17-14-18-24-32)130-82-49(106)43(100)59(67(139-82)76(121)122)134-83-50(107)41(98)56(64(140-83)73(115)116)131-79-39(96)33(91)27-35(128-79)72(113)114/h31-35,38-69,79-86,91-92,95-110H,3-30H2,1-2H3,(H,87,93)(H,88,94)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t33-,34+,35-,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50+,51-,52-,53+,54-,55+,56+,57-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,79-,80-,81-,82+,83-,84+,85+,86-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCN(C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)CO[C@@H]2C(=O)N(CC(=O)NC2CCCCC2)CCCCCCCC)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=O)O)O)O)CC(=O)NC1CCCCC1
Number of atoms277
Net Charge0
Forcefieldmultiple
Molecule ID850376
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time8:32:06 (hh:mm:ss)

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